MMsINC Database Search


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MMsINC code: MMs00746558

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O=C1N(CC(=O)NC(CCCC(C)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H24N2O3/c1-12(2)7-6-8-13(3)19-16(21)11-20-17(22)14-9-4-5-10-15(14)18(20)23/h4-5,9-10,12-13H,6-8,11H2,1-3H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.206 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -5.02437	SlogP: 2.6136	Reactive groups: 0

Topological Properties
Globularity: 0.04878	Sterimol/B1: 2.89652	Sterimol/B2: 3.13562	Sterimol/B3: 4.03091
Sterimol/B4: 6.97728	Sterimol/L: 18.3315

Surface and Volume Properties
Accessible surface: 610.292	Positive charged surface: 394.964	Negative charged surface: 215.328	Volume: 320.125
Hydrophobic surface: 436.453	Hydrophilic surface: 173.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.